Počet záznamů: 1
Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA
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SYSNO ASEP 0343183 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Dispersion of Linear and Nonlinear Optical Susceptibilities in Calcium Neodymium Oxyborate Ca4NdO(BO3)(3)-LDA versus GGA Tvůrce(i) Reshak, Ali H (UEK-B)
Auluck, S. (IN)
Kityk, I. V. (PL)Celkový počet autorů 3 Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 113, č. 8 (2009), s. 1614-1622Poč.str. 3 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova crystal-structure Vědní obor RIV BO - Biofyzika CEZ AV0Z60870520 - UEK-B (2005-2011) UT WOS 000263529600031 DOI 10.1021/jp8098522 Anotace We have performed ab inito theoretical calculations of the electronic structure and the linear and nonlinear optical susceptibilities for calcium neodymium oxyborate Ca4NdO(BO3)(3) using two approximations for the exchange correlation (XC) potentials, the local density approximation (LDA) and the generalized gradient approximation (GGA). Our calculations show that this compound is metallic-like, with density of states at the Fermi energy E-F, N(E-F), of 5.95 and 10.33 states/Ry-cell or bare electronic specific heat coefficients of 1.03 and 1.79 mJ/mol-K-2 for LDA and GGA, respectively. The overlap between the valence and conduction bands is strong, resulting in metallic behavior. We found that Nd-s/p/d, Ca-s/p. B-p, and O-s/p states controlled the overlapping around EF. Pracoviště Ústav výzkumu globální změny Kontakt Nikola Šviková, svikova.n@czechglobe.cz, Tel.: 511 192 268 Rok sběru 2011
Počet záznamů: 1